MMsINC Database Search


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MMsINC code: MMs01671994

Type: Neutral
Formula: C₂₁H₂₅NO₆S

SMILES:

S(=O)(=O)(NCCC(OCC(=O)c1cc(ccc1C)C)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H25NO6S/c1-4-27-17-7-9-18(10-8-17)29(25,26)22-12-11-21(24)28-14-20(23)19-13-15(2)5-6-16(19)3/h5-10,13,22H,4,11-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1442 kcal/mol

Physical Properties
Molecular Weight: 419.498 g/mol	logS: -4.93763	SlogP: 2.79664	Reactive groups: 1

Topological Properties
Globularity: 0.0299016	Sterimol/B1: 2.42237	Sterimol/B2: 2.76236	Sterimol/B3: 5.13526
Sterimol/B4: 9.98776	Sterimol/L: 20.4138

Surface and Volume Properties
Accessible surface: 739.633	Positive charged surface: 447.813	Negative charged surface: 291.821	Volume: 389.25
Hydrophobic surface: 560.403	Hydrophilic surface: 179.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.